16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene

C16H14N2O3 — CID 16762022

IUPAC16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
SMILESCC1CCc2cccc3c2N1c1ccc([N+](=O)[O-])cc1O3
InChIInChI=1S/C16H14N2O3/c1-10-5-6-11-3-2-4-14-16(11)17(10)13-8-7-12(18(19)20)9-15(13)21-14/h2-4,7-10H,5-6H2,1H3
InChIKeyPSAAZJBEIWJCHU-UHFFFAOYSA-N
MW282.30 g/mol
LogP4.17
Rot. Bonds1

About 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene

16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene (PubChem CID 16762022) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene.

Molecular Properties

Compound Name16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
PubChem CID16762022
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene
SMILESCC1CCc2cccc3c2N1c1ccc([N+](=O)[O-])cc1O3
InChIInChI=1S/C16H14N2O3/c1-10-5-6-11-3-2-4-14-16(11)17(10)13-8-7-12(18(19)20)9-15(13)21-14/h2-4,7-10H,5-6H2,1H3
InChIKeyPSAAZJBEIWJCHU-UHFFFAOYSA-N
XLogP4.17
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene?
The IUPAC name of 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene (CID 16762022) is 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene.
What is the SMILES notation for 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene?
The canonical SMILES for 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene is CC1CCc2cccc3c2N1c1ccc([N+](=O)[O-])cc1O3.
What is the InChIKey of 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene?
The InChIKey is PSAAZJBEIWJCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10-5-6-11-3-2-4-14-16(11)17(10)13-8-7-12(18(19)20)9-15(13)21-14/h2-4,7-10H,5-6H2,1H3.
What are the key properties of 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene?
16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene has a molecular weight of 282.30 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-5-nitro-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene is sourced from PubChem (CID 16762022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).